Example: Pipeline Pilot polymer glass transition temperature calculation
Pipeline Pilot is a tool that can be used in materials informatics. Here, we introduce a case study on calculating the glass transition temperature of polymers.
Pipeline Pilot is a tool that can be utilized in materials informatics. In this case study, we conducted calculations to determine the glass transition temperature of an organic material, specifically a polymer. <Details of the Implementation> - Created a polymer cell - Performed equilibration (structural stabilization) in molecular dynamics calculations and saved the structure - Re-read the saved structure - Conducted molecular dynamics calculations by varying temperature conditions - Analyzed the glass transition point and created a report that can be saved <Output Results> Part of the output includes: - Calculated temperature range and pressure - Force field used in molecular dynamics calculations - Analysis based on heat capacity Various outputs are possible. Pipeline Pilot supports a wide range of fields and is a powerful data mining tool that enables data analysis using data processing and machine learning, as well as integration with other applications. 【Features】 ■ Intuitive user interface ■ Wide range of field support ■ Seamless integration with other software If you have any questions or concerns, please feel free to contact us at sales@wavefront.co.jp.
- Company:ウェーブフロント 本社
- Price:1 million yen-5 million yen